相关论文: Electronic structure of silicon-based nanostructur…
Designing thermoelectric materials with high figure of merit $ZT=S^2 G T/\kappa$ requires fulfilling three often irreconcilable conditions, i.e., the high electrical conductance $G$, small thermal conductance $\kappa$ and high Seebeck…
We study by density functional and large scale tight-binding transport calculations the electronic structure, magnetism and transport properties of the recently proposed graphene ribbons with edges rolled to form nanotubes. Edges with…
Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.…
Based on first-principles calculations of structure optimization, phonon modes and finite temperature molecular dynamics, we predict that silicon and germanium have stable, two-dimensional, low-buckled, honeycomb structures. Similar to…
In recent years, silicene, germanene, and stanene have received considerable attention due to their possibilities to show a spin Hall effect. Nanoribbons made of these materials are expected to have topologically protected states. In this…
Free standing silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicene-like structures have been only realized on different substrates which turned out to exhibit versatile…
By combining experimental techniques with ab-initio density functional theory calculations, we describe the Si/Ag(111) two-dimensional system in terms of a sp2-sp3 crystalline form of silicon characterized by a vertically distorted…
We present a first-principles study of bare and hydrogen passivated armchair nanoribbons of the puckered single layer honeycomb structures of silicon and germanium. Our study includes optimization of atomic structure, stability analysis…
Prototypical three-dimensional topological insulators of the Bi$_2$Se$_3$ family provide a beautiful example of the appearance of the surface states inside the bulk band gap caused by spin-orbit coupling-induced topology. The surface states…
Thin nanowires of silicon oxide were studied by pseudopotential density functional electronic structure calculations using the generalized gradient approximation. Infinite linear and zigzag Si-O chains were investigated. A wire composed of…
The atomic structure, stacking sequences and electronic structure of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. It reveals that the common configurations of all FGNRs are racket-like structures…
For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here we report theoretical analysis of electronic structures of all III-V zinc-blende semiconductor…
We conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three N-graphdiyne nanomembranes. Our DFT results of…
A systematic study of the electronic properties of single layer Sb (antimonene) nanoribbons is presented. By using a 6-orbital tight-binding Hamiltonian, we study the electronic band structure of finite ribbons with zigzag or armchair…
We formulate a continuum model to study the low-energy electronic structure of heterostructures formed by graphene on a strong three-dimensional topological insulator (TI) for the case of both commensurate and incommensurate stacking. The…
Graphene nano-ribbons junctions based electronic devices are proposed in this Letter. Non-equilibrium Green function calculations show that nano-ribbon junctions tailored from single layer graphene with different edge shape and width can…
Recently synthesized two-dimensional graphene-like material referred to as graphenylene is a semiconductor with a narrow direct bandgap that holds great promise for nanoelectronic applications. The significant bandgap increase can be…
The k.p perturbation method for determination of electronic structure first pioneered by Kohn and Luttinger continues to provide valuable insight to several band structure features. This method has been adopted to heterostructures confined…
We report on the configurations and electronic properties of graphyne and graphdiyne nanoribbons with armchair and zigzag edges investigated with first principles calculations. Our results show that all the nanoribbons are semiconductors…
Nanoscience offers a unique opportunity to design modern materials from the bottom up, via low-cost, solution processed assembly of nanoscale building blocks. These systems promise electronic band structure engineering using not only the…